3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate

C17H25BrO3 — CID 54793284

IUPAC3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C17H25BrO3/c1-12(2)7-9-20-16-6-5-14(11-15(16)18)17(19)21-10-8-13(3)4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyJOISFIHVDWXSGP-UHFFFAOYSA-N
MW357.29 g/mol
LogP5.08
Rot. Bonds8

About 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate

3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate (PubChem CID 54793284) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
PubChem CID54793284
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C17H25BrO3/c1-12(2)7-9-20-16-6-5-14(11-15(16)18)17(19)21-10-8-13(3)4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyJOISFIHVDWXSGP-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.29
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylbutyl 3-bromo-4-ethoxybenzoate
CID 54793263
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17339930
azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
CID 19168857
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate?
The IUPAC name of 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate (CID 54793284) is 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate?
The canonical SMILES for 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate is CC(C)CCOC(=O)c1ccc(OCCC(C)C)c(Br)c1.
What is the InChIKey of 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate?
The InChIKey is JOISFIHVDWXSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-12(2)7-9-20-16-6-5-14(11-15(16)18)17(19)21-10-8-13(3)4/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate?
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate has a molecular weight of 357.29 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 54793284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).